CID 3068778

5-(1,3-benzodioxol-5-yl)-n-propyl-1,3,4-oxadiazol-2-amine

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CCCNC1=NN=C(O1)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C12H13N3O3/c1-2-5-13-12-15-14-11(18-12)8-3-4-9-10(6-8)17-7-16-9/h3-4,6H,2,5,7H2,1H3,(H,13,15)
InChIKey
DEQQEWYUQMLAQI-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-N-propyl-1,3,4-oxadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 152.8
[M+Na]+ 270.08491 161.6
[M-H]- 246.08841 160.1
[M+NH4]+ 265.12951 167.6
[M+K]+ 286.05885 162.1
[M+H-H2O]+ 230.09295 145.9
[M+HCOO]- 292.09389 173.9
[M+CH3COO]- 306.10954 165.9
[M+Na-2H]- 268.07036 159.1
[M]+ 247.09514 157.4
[M]- 247.09624 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.